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Kouri, D. J.

Publications and source records attributed to Kouri, D. J..

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

A numerically exact full wave packet approach to molecule-surface scattering

A numerically exact spectral method for solving the time-dependent Schroedinger equation in spherical coordinates is described. The angular dependence of the wave function is represented on a two-dimensional grid of evenly spaced points. The fast Fourier transform algorithm is used to transform between the angle space representation of the wave function and its conjugate representation in momentum space. The time propagation of the wave function is evaluated using an expansion of the time evolution operator as a series of Chebyshev polynomials. Calculations performed for a model system representing H2 scattering from a rectangular corrugated surface yield transition probabilities that are in excellent agreement with those obtained using the close-coupling wave packet (CCWP) method. However, the new method is found to require substantially more computation time than the CCWP method because of the large number of grid points needed to represent the angular dependence of the wave function and the variation in the number of terms required in the Chebyshev representation of the time evolution operator.

Mowrey, R. C.↗
NASA NTRS1989

Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions

The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.

Sun, Y.↗
NASA NTRS1988

Quantum mechanical calculations of vibrational population inversion in chemical reactions - Numerically exact L-squared-amplitude-density study of the H2Br reactive system

Numerically exact, fully three-dimensional quantum mechanicl reactive scattering calculations are reported for the H2Br system. Both the exchange (H + H-prime Br to H-prime + HBr) and abstraction (H + HBR to H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.

Zhang, Y. C.↗
NASA NTRS1978

Effect of molecular anisotropy on beam scattering measurements

Within the energy sudden approximation, the total integral and total differential scattering cross sections are given by the angle average of scattering cross sections computed at fixed rotor orientations. Using this formalism the effect of molecular anisotropy on scattering of He by HCl and by CO is examined. Comparisons with accurate close coupling calculations indicate that this approximation is quite reliable, even at very low collision energies, for both of these systems. Comparisons are also made with predictions based on the spherical average of the interaction. For HCl the anisotropy is rather weak and its main effect is a slight quenching of the oscillations in the differential cross sections relative to predictions of the spherical averaged potential. For CO the anisotropy is much stronger, so that the oscillatory pattern is strongly quenched and somewhat shifted. It appears that the sudden approximation provides a simple yet accurate method for describing the effect of molecular anisotropy on scattering measurements.

Goldflam, R.↗
NASA NTRS1978

The coupled states approximation for scattering of two diatoms

The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

Heil, T. G.↗
NASA NTRS1977

On the factorization and fitting of molecular scattering information

The reported analysis is based on the factored IOS T-matrix. It is shown that line shape measurements may be used over a range of temperatures to evaluate inelastic scattering cross sections. Basic factorization or parameterization relations are derived by considering the wavefunction equations. The parameterization of cross sections is considered, taking into account the differential scattering amplitude and cross section, integral cross sections, phenomenological cross sections for general relaxation processes, and viscosity and diffusion cross sections. Thermal averages and rates are discussed, giving attention to integral cross sections and rates, and general phenomenological cross sections. The results of computational studies are also presented.

Goldflam, R.↗
NASA NTRS1977

Infinite order sudden approximation for rotational energy transfer in gaseous mixtures

Rotational energy transfer in gaseous mixtures is analyzed within the framework of the infinite order sudden (IOS) approximation, and a new derivation of the IOS from the coupled states Lippman-Schwinger equation is presented. This approach shows the relation between the IOS and coupled state T matrices. The general IOS effective cross section can be factored into a finite sum of 'spectroscopic coefficients' and 'dynamical coefficients'. The evaluation of these coefficients is considered. Pressure broadening for the systems HD-He, HCl-He, CO-He, HCl-Ar, and CO2-Ar is calculated, and results based on the IOS approximation are compared with coupled state results. The IOS approximation is found to be very accurate whenever the rotor spacings are small compared to the kinetic energy, provided closed channels do not play too great a role.

Goldflam, R.↗
NASA NTRS1977

Computational tests of angular momentum decoupling approximations for pressure broadening cross sections

The utility of several approximate scattering methods for predicting collision induced spectral pressure broadening has been tested by comparison with accurate close coupling results. In particular, broadening of the pure rotational spectra of HD, HCl, CO, and HCN - all perturbed by low energy collisions with He atoms - has been computed using the effective potential formalism of Rabitz, the decoupled l-dominant approximation of DePristo and Alexander, and the j(2)-conserving coupled states method of McGuire and Kouri. For this last method, pressure broadening cross sections have been obtained with the new, correct expression recently derived by Goldflam and Kouri as well as with an earlier formalism based on an incorrect labeling of the scattering matrices. These methods were found to be generally diasppointing for predicting pressure broadening with the exception of the new, correctly formulated j(2)-conserving coupled states method which was found to agree quantitatively (better than 5%) with close coupling values for all cases studied.

Green, S.↗
NASA NTRS1971

Non-partial wave treatment of reactive and non-reactive scattering Coupled integral equation formalism.

Coupled integral equations are derived for the full scattering amplitudes for both reactive and nonreactive channels. The equations do not involve any partial wave expansion and are obtained using channel operators for reactive and nonreactive collisions. These coupled integral equations are similar in nature to equations derived for purely nonreactive collisions of structureless particles. Using numerical quadrature techniques, these equations may be reduced to simultaneous algebraic equations which may then be solved.

Hayes, E. F.↗